| SpectraBase Spectrum ID |
GLLL5OkvQqY |
| Name |
PI 29:5 |
| Classification |
Glycerophospholipids [GP] |
| Comments |
Phosphatidylinositol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
758.400629074 u |
| Formula |
C38H63O13P |
| InChI |
InChI=1S/C38H63O13P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27-32(40)50-30(28-48-31(39)26-24-8-6-4-2)29-49-52(46,47)51-38-36(44)34(42)33(41)35(43)37(38)45/h5,7,10-11,13-14,16-17,19-20,30,33-38,41-45H,3-4,6,8-9,12,15,18,21-29H2,1-2H3,(H,46,47)/b7-5-,11-10-,14-13-,17-16-,20-19- |
| InChIKey |
JEOJGQCMFCPECG-GJCLIZKUNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+Na]+ |
| SMILES |
CCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
